REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nyx_1_B DATA FIRST_RESID 10 DATA SEQUENCE AEESVDVITD ALLTASRLLV AISAHSIAQV DENITIPQFR TLVILSNHGP DATA SEQUENCE INLATLATLL GVQPSATGRX VDRLVGAELI DRLPHPTSRR ELLAALTKRG DATA SEQUENCE RDVVRQVTEH RRTEIARIVE QXAPAERHGL VRALTAFTEA GGEPDAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.586 177.584 0.003 0.000 1.274 10 A CA 0.000 52.039 52.037 0.003 0.000 0.836 10 A CB 0.000 19.002 19.000 0.003 0.000 0.831 11 E N -0.412 119.790 120.200 0.004 0.000 7.468 11 E HA -0.051 4.299 4.350 -0.000 0.000 0.282 11 E C -0.776 175.827 176.600 0.005 0.000 0.816 11 E CA 1.339 57.742 56.400 0.005 0.000 1.479 11 E CB -0.340 29.363 29.700 0.004 0.000 0.915 11 E HN 0.841 nan 8.360 nan 0.000 0.264 12 E N 1.372 121.576 120.200 0.006 0.000 2.272 12 E HA 0.702 5.052 4.350 -0.000 0.000 0.269 12 E C -0.964 175.641 176.600 0.008 0.000 0.877 12 E CA 0.134 56.539 56.400 0.007 0.000 0.755 12 E CB 1.952 31.657 29.700 0.008 0.000 1.192 12 E HN 0.472 nan 8.360 nan 0.000 0.422 13 S N 2.299 118.004 115.700 0.009 0.000 3.978 13 S HA -0.173 4.297 4.470 -0.000 0.000 0.402 13 S C 0.439 175.044 174.600 0.008 0.000 0.927 13 S CA 0.543 58.748 58.200 0.008 0.000 1.197 13 S CB -1.601 61.603 63.200 0.006 0.000 0.855 13 S HN 0.983 nan 8.310 nan 0.000 0.524 14 V N -0.169 119.752 119.914 0.011 0.000 0.659 14 V HA -0.247 3.873 4.120 -0.000 0.000 0.092 14 V C 1.166 177.269 176.094 0.015 0.000 1.220 14 V CA 1.721 64.029 62.300 0.015 0.000 3.199 14 V CB -1.883 29.949 31.823 0.016 0.000 0.420 14 V HN 0.905 nan 8.190 nan 0.000 0.409 15 D N -3.314 117.094 120.400 0.012 0.000 1.629 15 D HA -0.146 4.494 4.640 -0.000 0.000 0.264 15 D C 0.976 177.280 176.300 0.006 0.000 0.455 15 D CA 1.174 55.180 54.000 0.010 0.000 1.162 15 D CB -1.061 39.745 40.800 0.010 0.000 1.444 15 D HN 0.397 nan 8.370 nan 0.000 0.809 16 V N 2.836 122.752 119.914 0.004 0.000 2.488 16 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 16 V C 2.682 178.774 176.094 -0.003 0.000 1.046 16 V CA 1.293 63.593 62.300 0.000 0.000 1.053 16 V CB -0.285 31.538 31.823 -0.000 0.000 0.679 16 V HN 0.396 nan 8.190 nan 0.000 0.458 17 I N 0.227 120.795 120.570 -0.002 0.000 2.202 17 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 17 I C 2.541 178.651 176.117 -0.011 0.000 1.091 17 I CA 1.857 63.153 61.300 -0.008 0.000 1.368 17 I CB -1.414 36.585 38.000 -0.002 0.000 1.058 17 I HN 0.317 nan 8.210 nan 0.000 0.410 18 T N 0.566 115.120 114.554 0.000 0.000 2.720 18 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 18 T C 1.558 176.257 174.700 -0.002 0.000 1.037 18 T CA 1.651 63.754 62.100 0.004 0.000 1.144 18 T CB -0.214 68.664 68.868 0.017 0.000 0.864 18 T HN 0.234 nan 8.240 nan 0.000 0.444 19 D N 1.011 121.409 120.400 -0.002 0.000 2.097 19 D HA 0.003 4.643 4.640 -0.000 0.000 0.195 19 D C 2.314 178.607 176.300 -0.012 0.000 0.989 19 D CA 1.234 55.232 54.000 -0.004 0.000 0.827 19 D CB -0.509 40.290 40.800 -0.002 0.000 0.966 19 D HN 0.364 nan 8.370 nan 0.000 0.456 20 A N 0.200 123.011 122.820 -0.016 0.000 1.978 20 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 20 A C 2.009 179.572 177.584 -0.036 0.000 1.170 20 A CA 0.991 53.014 52.037 -0.023 0.000 0.636 20 A CB -0.506 18.479 19.000 -0.024 0.000 0.810 20 A HN 0.190 nan 8.150 nan 0.000 0.448 21 L N -0.769 120.428 121.223 -0.043 0.000 2.156 21 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 21 L C 2.225 179.067 176.870 -0.046 0.000 1.095 21 L CA 0.996 55.796 54.840 -0.067 0.000 0.770 21 L CB -0.892 41.118 42.059 -0.082 0.000 0.914 21 L HN 0.225 nan 8.230 nan 0.000 0.439 22 L N -0.852 120.359 121.223 -0.022 0.000 2.046 22 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 22 L C 2.428 179.291 176.870 -0.012 0.000 1.077 22 L CA 1.749 56.584 54.840 -0.009 0.000 0.747 22 L CB -1.806 40.254 42.059 0.000 0.000 0.896 22 L HN 0.265 nan 8.230 nan 0.000 0.432 23 T N 0.034 114.578 114.554 -0.016 0.000 2.701 23 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 23 T C 1.905 176.592 174.700 -0.022 0.000 1.040 23 T CA 1.401 63.492 62.100 -0.016 0.000 1.147 23 T CB -0.289 68.570 68.868 -0.015 0.000 0.865 23 T HN 0.398 nan 8.240 nan 0.000 0.426 24 A N 1.653 124.453 122.820 -0.033 0.000 2.070 24 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 24 A C 2.400 179.958 177.584 -0.043 0.000 1.159 24 A CA 1.838 53.850 52.037 -0.042 0.000 0.656 24 A CB -0.587 18.377 19.000 -0.059 0.000 0.800 24 A HN 0.585 nan 8.150 nan 0.000 0.453 25 S N -1.410 114.266 115.700 -0.041 0.000 2.556 25 S HA 0.111 4.581 4.470 -0.000 0.000 0.216 25 S C 1.641 176.237 174.600 -0.007 0.000 0.970 25 S CA 0.183 58.364 58.200 -0.031 0.000 0.912 25 S CB -0.207 62.971 63.200 -0.037 0.000 0.790 25 S HN 0.553 nan 8.310 nan 0.000 0.504 26 R N 0.360 120.856 120.500 -0.007 0.000 2.112 26 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 26 R C 2.164 178.465 176.300 0.002 0.000 1.137 26 R CA 1.814 57.914 56.100 -0.001 0.000 0.944 26 R CB -0.703 29.594 30.300 -0.004 0.000 0.857 26 R HN 0.402 nan 8.270 nan 0.000 0.435 27 L N 0.994 122.216 121.223 -0.003 0.000 1.994 27 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 27 L C 2.075 178.949 176.870 0.008 0.000 1.071 27 L CA 1.590 56.428 54.840 -0.002 0.000 0.745 27 L CB -0.701 41.354 42.059 -0.007 0.000 0.892 27 L HN 0.220 nan 8.230 nan 0.000 0.431 28 L N -1.416 119.814 121.223 0.012 0.000 2.043 28 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 28 L C 2.450 179.342 176.870 0.036 0.000 1.075 28 L CA 1.560 56.415 54.840 0.026 0.000 0.752 28 L CB -0.276 41.800 42.059 0.029 0.000 0.891 28 L HN 0.163 nan 8.230 nan 0.000 0.432 29 V N -0.179 119.755 119.914 0.034 0.000 2.343 29 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 29 V C 2.706 178.820 176.094 0.034 0.000 1.051 29 V CA 1.772 64.096 62.300 0.040 0.000 1.036 29 V CB -0.751 31.094 31.823 0.037 0.000 0.654 29 V HN 0.560 nan 8.190 nan 0.000 0.451 30 A N -0.352 122.484 122.820 0.026 0.000 1.930 30 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 30 A C 2.164 179.775 177.584 0.046 0.000 1.175 30 A CA 1.744 53.796 52.037 0.025 0.000 0.627 30 A CB -0.497 18.506 19.000 0.004 0.000 0.815 30 A HN 0.513 nan 8.150 nan 0.000 0.443 31 I N -0.205 120.389 120.570 0.042 0.000 2.226 31 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 31 I C 2.671 178.833 176.117 0.074 0.000 1.100 31 I CA 1.418 62.758 61.300 0.067 0.000 1.374 31 I CB -0.292 37.737 38.000 0.049 0.000 1.057 31 I HN 0.240 nan 8.210 nan 0.000 0.413 32 S N 0.912 116.640 115.700 0.047 0.000 2.356 32 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 32 S C 2.271 176.857 174.600 -0.022 0.000 1.032 32 S CA 1.427 59.640 58.200 0.021 0.000 1.005 32 S CB -0.444 62.781 63.200 0.043 0.000 0.867 32 S HN 0.547 nan 8.310 nan 0.000 0.449 33 A N 1.507 124.331 122.820 0.007 0.000 1.902 33 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 33 A C 1.987 179.560 177.584 -0.019 0.000 1.181 33 A CA 1.688 53.717 52.037 -0.013 0.000 0.623 33 A CB -1.059 17.951 19.000 0.018 0.000 0.818 33 A HN 0.706 nan 8.150 nan 0.000 0.443 34 H N 0.699 119.731 119.070 -0.063 0.000 2.353 34 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 34 H C 2.383 177.653 175.328 -0.097 0.000 1.090 34 H CA 2.103 58.111 56.048 -0.068 0.000 1.327 34 H CB 0.036 29.770 29.762 -0.046 0.000 1.383 34 H HN 0.600 nan 8.280 nan 0.000 0.508 35 S N 0.370 115.958 115.700 -0.187 0.000 2.383 35 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 35 S C 2.309 176.710 174.600 -0.331 0.000 1.026 35 S CA 1.141 59.190 58.200 -0.251 0.000 0.981 35 S CB -0.681 62.462 63.200 -0.095 0.000 0.818 35 S HN 0.448 nan 8.310 nan 0.000 0.472 36 I N 2.356 122.701 120.570 -0.375 0.000 2.202 36 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 36 I C 3.107 179.041 176.117 -0.305 0.000 1.091 36 I CA 1.211 62.222 61.300 -0.482 0.000 1.368 36 I CB -0.726 36.962 38.000 -0.519 0.000 1.058 36 I HN 0.432 nan 8.210 nan 0.000 0.410 37 A N 0.888 123.560 122.820 -0.248 0.000 2.070 37 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 37 A C 2.298 179.749 177.584 -0.222 0.000 1.159 37 A CA 1.673 53.600 52.037 -0.183 0.000 0.656 37 A CB -0.723 18.206 19.000 -0.119 0.000 0.800 37 A HN 0.688 nan 8.150 nan 0.000 0.453 38 Q N -0.880 118.712 119.800 -0.346 0.000 2.378 38 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 38 Q C 1.328 177.170 176.000 -0.263 0.000 0.954 38 Q CA 1.481 57.073 55.803 -0.352 0.000 0.901 38 Q CB -0.174 28.243 28.738 -0.535 0.000 0.981 38 Q HN 0.328 nan 8.270 nan 0.000 0.483 39 V N 0.371 120.151 119.914 -0.223 0.000 2.521 39 V HA 0.037 4.157 4.120 -0.000 0.000 0.239 39 V C 0.415 176.458 176.094 -0.084 0.000 1.053 39 V CA 1.067 63.282 62.300 -0.141 0.000 1.073 39 V CB 0.446 32.212 31.823 -0.095 0.000 0.746 39 V HN 0.346 nan 8.190 nan 0.000 0.476 40 D N -0.640 119.712 120.400 -0.079 0.000 2.549 40 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 40 D C 0.617 176.884 176.300 -0.054 0.000 1.153 40 D CA -0.241 53.732 54.000 -0.044 0.000 0.861 40 D CB 2.131 42.928 40.800 -0.005 0.000 1.207 40 D HN 0.249 nan 8.370 nan 0.000 0.543 41 E N 1.710 121.882 120.200 -0.046 0.000 2.209 41 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 41 E C 0.922 177.507 176.600 -0.024 0.000 0.993 41 E CA 1.027 57.403 56.400 -0.040 0.000 0.819 41 E CB 0.156 29.839 29.700 -0.029 0.000 0.745 41 E HN 0.477 nan 8.360 nan 0.000 0.477 42 N N 0.031 118.723 118.700 -0.013 0.000 2.299 42 N HA 0.122 4.862 4.740 -0.000 0.000 0.187 42 N C 0.031 175.547 175.510 0.010 0.000 1.099 42 N CA -0.277 52.773 53.050 -0.001 0.000 0.867 42 N CB 0.594 39.083 38.487 0.004 0.000 0.974 42 N HN 0.075 nan 8.380 nan 0.000 0.477 43 I N 2.362 122.939 120.570 0.012 0.000 2.396 43 I HA 0.018 4.188 4.170 -0.000 0.000 0.289 43 I C 0.749 176.889 176.117 0.038 0.000 1.056 43 I CA -0.359 60.965 61.300 0.040 0.000 1.365 43 I CB 0.639 38.683 38.000 0.073 0.000 1.407 43 I HN 0.042 nan 8.210 nan 0.000 0.509 44 T N 4.309 118.893 114.554 0.050 0.000 2.813 44 T HA 0.230 4.580 4.350 -0.000 0.000 0.297 44 T C 1.440 176.191 174.700 0.085 0.000 1.036 44 T CA -0.402 61.728 62.100 0.050 0.000 1.044 44 T CB 1.058 69.951 68.868 0.042 0.000 0.993 44 T HN 0.555 nan 8.240 nan 0.000 0.535 45 I N 1.427 122.042 120.570 0.075 0.000 2.179 45 I HA -0.044 4.126 4.170 -0.000 0.000 0.242 45 I C -0.563 175.631 176.117 0.128 0.000 1.088 45 I CA 0.898 62.265 61.300 0.111 0.000 1.357 45 I CB -1.347 36.699 38.000 0.076 0.000 1.051 45 I HN 0.541 nan 8.210 nan 0.000 0.409 46 P HA -0.192 nan 4.420 nan 0.000 0.215 46 P C 1.535 178.871 177.300 0.059 0.000 1.153 46 P CA 1.459 64.595 63.100 0.060 0.000 0.853 46 P CB -0.035 31.688 31.700 0.039 0.000 0.788 47 Q N -1.881 117.962 119.800 0.072 0.000 2.061 47 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 47 Q C 2.052 178.105 176.000 0.089 0.000 0.984 47 Q CA 1.396 57.240 55.803 0.069 0.000 0.846 47 Q CB -0.729 28.054 28.738 0.075 0.000 0.902 47 Q HN 0.201 nan 8.270 nan 0.000 0.421 48 F N 1.195 121.150 119.950 0.008 0.000 2.171 48 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 48 F C 2.368 178.177 175.800 0.014 0.000 1.090 48 F CA 1.384 59.390 58.000 0.010 0.000 1.293 48 F CB 0.001 39.007 39.000 0.010 0.000 1.013 48 F HN -0.111 nan 8.300 nan 0.000 0.486 49 R N 0.442 120.943 120.500 0.001 0.000 2.091 49 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 49 R C 2.096 178.320 176.300 -0.127 0.000 1.136 49 R CA 2.384 58.443 56.100 -0.070 0.000 0.959 49 R CB -1.340 28.975 30.300 0.024 0.000 0.856 49 R HN 0.280 nan 8.270 nan 0.000 0.437 50 T N 1.438 115.941 114.554 -0.084 0.000 2.653 50 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 50 T C 1.719 176.347 174.700 -0.120 0.000 1.035 50 T CA 1.850 63.903 62.100 -0.078 0.000 1.154 50 T CB -0.263 68.579 68.868 -0.043 0.000 0.862 50 T HN 0.188 nan 8.240 nan 0.000 0.441 51 L N 0.490 121.593 121.223 -0.201 0.000 2.056 51 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 51 L C 2.686 179.400 176.870 -0.260 0.000 1.078 51 L CA 0.862 55.563 54.840 -0.232 0.000 0.749 51 L CB -0.751 41.133 42.059 -0.293 0.000 0.901 51 L HN 0.162 nan 8.230 nan 0.000 0.433 52 V N 0.305 119.996 119.914 -0.371 0.000 2.358 52 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 52 V C 2.372 178.410 176.094 -0.094 0.000 1.047 52 V CA 1.611 63.757 62.300 -0.257 0.000 1.035 52 V CB -0.304 31.357 31.823 -0.270 0.000 0.658 52 V HN 0.317 nan 8.190 nan 0.000 0.452 53 I N -0.324 120.213 120.570 -0.055 0.000 2.208 53 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 53 I C 2.331 178.505 176.117 0.095 0.000 1.097 53 I CA 1.668 63.008 61.300 0.068 0.000 1.363 53 I CB -0.386 37.609 38.000 -0.007 0.000 1.051 53 I HN 0.277 nan 8.210 nan 0.000 0.413 54 L N 0.454 121.678 121.223 0.001 0.000 2.141 54 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 54 L C 2.829 179.699 176.870 -0.000 0.000 1.094 54 L CA 1.552 56.396 54.840 0.006 0.000 0.763 54 L CB -0.530 41.516 42.059 -0.022 0.000 0.908 54 L HN 0.376 nan 8.230 nan 0.000 0.437 55 S N -0.673 115.008 115.700 -0.031 0.000 2.406 55 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 55 S C 1.725 176.298 174.600 -0.045 0.000 1.020 55 S CA 0.929 59.106 58.200 -0.038 0.000 0.965 55 S CB -0.300 62.869 63.200 -0.051 0.000 0.798 55 S HN 0.391 nan 8.310 nan 0.000 0.488 56 N N 1.255 119.925 118.700 -0.050 0.000 2.250 56 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 56 N C 1.432 176.785 175.510 -0.261 0.000 1.017 56 N CA 1.276 54.237 53.050 -0.148 0.000 0.866 56 N CB -0.432 37.953 38.487 -0.170 0.000 0.985 56 N HN 0.636 nan 8.380 nan 0.000 0.429 57 H N -0.642 118.406 119.070 -0.036 0.000 2.648 57 H HA 0.272 4.828 4.556 -0.000 0.000 0.265 57 H C 1.235 176.548 175.328 -0.026 0.000 0.961 57 H CA 0.602 56.633 56.048 -0.029 0.000 1.185 57 H CB 0.984 30.730 29.762 -0.027 0.000 1.449 57 H HN 0.185 nan 8.280 nan 0.000 0.523 58 G N 1.618 110.451 108.800 0.056 0.000 2.632 58 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 58 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 58 G C -2.649 172.269 174.900 0.032 0.000 1.341 58 G CA -0.981 44.133 45.100 0.024 0.000 0.880 58 G HN 0.074 nan 8.290 nan 0.000 0.566 59 P HA 0.544 nan 4.420 nan 0.000 0.276 59 P C 0.046 177.359 177.300 0.021 0.000 1.235 59 P CA 0.157 63.264 63.100 0.012 0.000 0.772 59 P CB 0.469 32.168 31.700 -0.002 0.000 0.871 60 I N -0.485 120.098 120.570 0.022 0.000 2.994 60 I HA 0.605 4.775 4.170 -0.000 0.000 0.306 60 I C -0.427 175.704 176.117 0.023 0.000 1.195 60 I CA -1.470 59.844 61.300 0.023 0.000 1.001 60 I CB 2.245 40.246 38.000 0.002 0.000 1.244 60 I HN 0.134 nan 8.210 nan 0.000 0.437 61 N N 2.878 121.597 118.700 0.031 0.000 2.379 61 N HA 0.175 4.915 4.740 -0.000 0.000 0.260 61 N C 0.376 175.884 175.510 -0.002 0.000 1.254 61 N CA -0.530 52.535 53.050 0.025 0.000 0.958 61 N CB 0.713 39.220 38.487 0.033 0.000 1.208 61 N HN 0.748 nan 8.380 nan 0.000 0.532 62 L N 0.260 121.479 121.223 -0.006 0.000 2.079 62 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 62 L C 2.474 179.330 176.870 -0.022 0.000 1.081 62 L CA 2.072 56.903 54.840 -0.015 0.000 0.752 62 L CB -1.665 40.386 42.059 -0.012 0.000 0.896 62 L HN 0.843 nan 8.230 nan 0.000 0.433 63 A N -1.607 121.200 122.820 -0.022 0.000 1.902 63 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 63 A C 2.343 179.906 177.584 -0.034 0.000 1.181 63 A CA 2.325 54.347 52.037 -0.026 0.000 0.623 63 A CB -0.955 18.030 19.000 -0.024 0.000 0.818 63 A HN 0.445 nan 8.150 nan 0.000 0.443 64 T N 0.067 114.598 114.554 -0.037 0.000 2.857 64 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 64 T C 1.838 176.486 174.700 -0.086 0.000 1.048 64 T CA 1.059 63.124 62.100 -0.059 0.000 1.139 64 T CB -0.283 68.554 68.868 -0.052 0.000 0.874 64 T HN 0.338 nan 8.240 nan 0.000 0.455 65 L N 0.803 121.984 121.223 -0.069 0.000 1.994 65 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 65 L C 2.894 179.725 176.870 -0.065 0.000 1.071 65 L CA 1.684 56.479 54.840 -0.074 0.000 0.745 65 L CB -0.704 41.326 42.059 -0.048 0.000 0.892 65 L HN 0.288 nan 8.230 nan 0.000 0.431 66 A N -1.002 121.791 122.820 -0.046 0.000 1.940 66 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 66 A C 2.178 179.738 177.584 -0.040 0.000 1.176 66 A CA 2.348 54.363 52.037 -0.036 0.000 0.631 66 A CB -0.845 18.139 19.000 -0.026 0.000 0.814 66 A HN 0.501 nan 8.150 nan 0.000 0.446 67 T N 0.165 114.689 114.554 -0.050 0.000 2.812 67 T HA 0.008 4.358 4.350 -0.000 0.000 0.264 67 T C 1.800 176.463 174.700 -0.062 0.000 1.042 67 T CA 1.283 63.354 62.100 -0.049 0.000 1.140 67 T CB -0.297 68.542 68.868 -0.048 0.000 0.870 67 T HN 0.362 nan 8.240 nan 0.000 0.445 68 L N 0.342 121.508 121.223 -0.095 0.000 2.093 68 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 68 L C 2.404 179.229 176.870 -0.075 0.000 1.085 68 L CA 0.899 55.668 54.840 -0.119 0.000 0.755 68 L CB -0.480 41.440 42.059 -0.232 0.000 0.904 68 L HN 0.223 nan 8.230 nan 0.000 0.435 69 L N -0.196 120.990 121.223 -0.062 0.000 2.141 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 69 L C 1.447 178.304 176.870 -0.022 0.000 1.094 69 L CA 0.968 55.786 54.840 -0.035 0.000 0.763 69 L CB -0.597 41.445 42.059 -0.029 0.000 0.908 69 L HN 0.515 nan 8.230 nan 0.000 0.437 70 G N 0.012 108.797 108.800 -0.024 0.000 2.198 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 70 G C -0.138 174.757 174.900 -0.008 0.000 1.042 70 G CA 0.227 45.319 45.100 -0.015 0.000 0.791 70 G HN 0.152 nan 8.290 nan 0.000 0.502 71 V N 0.261 120.168 119.914 -0.011 0.000 2.864 71 V HA 0.544 4.664 4.120 -0.000 0.000 0.314 71 V C 0.763 176.852 176.094 -0.009 0.000 1.073 71 V CA -0.513 61.783 62.300 -0.007 0.000 0.956 71 V CB 1.992 33.813 31.823 -0.005 0.000 1.023 71 V HN 0.630 nan 8.190 nan 0.000 0.435 72 Q N 6.009 125.806 119.800 -0.005 0.000 2.315 72 Q HA 0.058 4.398 4.340 -0.000 0.000 0.289 72 Q C -1.603 174.392 176.000 -0.008 0.000 1.044 72 Q CA -0.781 55.019 55.803 -0.006 0.000 0.920 72 Q CB 1.240 29.976 28.738 -0.003 0.000 1.214 72 Q HN 0.473 nan 8.270 nan 0.000 0.392 73 P HA -0.160 nan 4.420 nan 0.000 0.215 73 P C 0.932 178.227 177.300 -0.008 0.000 1.153 73 P CA 1.309 64.403 63.100 -0.011 0.000 0.853 73 P CB 0.139 31.832 31.700 -0.012 0.000 0.788 74 S N 0.312 116.008 115.700 -0.006 0.000 2.359 74 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 74 S C 2.237 176.835 174.600 -0.003 0.000 1.035 74 S CA 1.608 59.806 58.200 -0.005 0.000 1.018 74 S CB -1.080 62.118 63.200 -0.003 0.000 0.876 74 S HN 0.225 nan 8.310 nan 0.000 0.448 75 A N 1.293 124.112 122.820 -0.002 0.000 1.898 75 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 75 A C 2.338 179.922 177.584 -0.001 0.000 1.181 75 A CA 2.033 54.070 52.037 -0.000 0.000 0.620 75 A CB -1.412 17.588 19.000 0.001 0.000 0.819 75 A HN 0.495 nan 8.150 nan 0.000 0.442 76 T N 0.020 114.572 114.554 -0.004 0.000 2.635 76 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 76 T C 2.001 176.698 174.700 -0.006 0.000 1.040 76 T CA 1.662 63.757 62.100 -0.007 0.000 1.156 76 T CB -0.886 67.974 68.868 -0.013 0.000 0.863 76 T HN 0.595 nan 8.240 nan 0.000 0.430 77 G N 1.960 110.756 108.800 -0.006 0.000 2.476 77 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 77 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 77 G C 1.027 175.925 174.900 -0.002 0.000 1.164 77 G CA 0.370 45.467 45.100 -0.005 0.000 0.768 77 G HN 0.391 nan 8.290 nan 0.000 0.560 81 D N 1.302 121.703 120.400 0.002 0.000 2.116 81 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 81 D C 2.107 178.410 176.300 0.005 0.000 0.998 81 D CA 1.845 55.847 54.000 0.003 0.000 0.836 81 D CB -0.065 40.737 40.800 0.003 0.000 0.951 81 D HN 0.431 nan 8.370 nan 0.000 0.449 82 R N 0.032 120.536 120.500 0.007 0.000 2.073 82 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 82 R C 2.600 178.906 176.300 0.011 0.000 1.134 82 R CA 0.606 56.712 56.100 0.009 0.000 0.952 82 R CB -0.347 29.960 30.300 0.011 0.000 0.850 82 R HN 0.235 nan 8.270 nan 0.000 0.433 83 L N 0.319 121.549 121.223 0.011 0.000 2.201 83 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 83 L C 2.320 179.196 176.870 0.010 0.000 1.105 83 L CA 0.621 55.469 54.840 0.013 0.000 0.775 83 L CB -0.270 41.796 42.059 0.011 0.000 0.913 83 L HN 0.041 nan 8.230 nan 0.000 0.440 84 V N 0.262 120.180 119.914 0.007 0.000 2.307 84 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 84 V C 2.642 178.740 176.094 0.007 0.000 1.045 84 V CA 2.021 64.324 62.300 0.006 0.000 1.024 84 V CB -1.134 30.691 31.823 0.004 0.000 0.651 84 V HN 0.556 nan 8.190 nan 0.000 0.449 85 G N -0.424 108.380 108.800 0.007 0.000 2.450 85 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 85 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 85 G C 1.341 176.246 174.900 0.009 0.000 1.130 85 G CA 0.876 45.980 45.100 0.007 0.000 0.760 85 G HN 0.652 nan 8.290 nan 0.000 0.557 86 A N -0.328 122.498 122.820 0.011 0.000 2.370 86 A HA 0.490 4.810 4.320 -0.000 0.000 0.238 86 A C 0.890 178.482 177.584 0.014 0.000 1.289 86 A CA 0.760 52.805 52.037 0.013 0.000 0.885 86 A CB -0.150 18.861 19.000 0.017 0.000 0.961 86 A HN 0.289 nan 8.150 nan 0.000 0.499 87 E N -2.042 118.165 120.200 0.011 0.000 2.722 87 E HA -0.226 4.124 4.350 -0.000 0.000 0.265 87 E C 0.555 177.162 176.600 0.012 0.000 1.081 87 E CA 0.980 57.386 56.400 0.010 0.000 0.781 87 E CB -2.134 27.572 29.700 0.010 0.000 1.372 87 E HN 0.704 nan 8.360 nan 0.000 0.423 88 L N -0.817 120.414 121.223 0.013 0.000 2.513 88 L HA 0.320 4.660 4.340 -0.000 0.000 0.222 88 L C 0.775 177.648 176.870 0.005 0.000 1.096 88 L CA 0.362 55.210 54.840 0.014 0.000 0.857 88 L CB 0.347 42.420 42.059 0.022 0.000 1.026 88 L HN 0.094 nan 8.230 nan 0.000 0.469 89 I N -0.942 119.631 120.570 0.004 0.000 2.619 89 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 89 I C -1.226 174.892 176.117 0.002 0.000 1.100 89 I CA -0.663 60.637 61.300 -0.000 0.000 1.043 89 I CB 2.604 40.602 38.000 -0.003 0.000 1.239 89 I HN -0.178 nan 8.210 nan 0.000 0.420 90 D N 5.218 125.619 120.400 0.001 0.000 2.181 90 D HA 0.382 5.022 4.640 -0.000 0.000 0.248 90 D C -0.429 175.873 176.300 0.003 0.000 1.020 90 D CA -0.532 53.470 54.000 0.002 0.000 0.891 90 D CB 1.674 42.475 40.800 0.002 0.000 1.187 90 D HN 0.161 nan 8.370 nan 0.000 0.443 91 R N 1.996 122.499 120.500 0.005 0.000 2.254 91 R HA 0.491 4.831 4.340 -0.000 0.000 0.318 91 R C -0.310 175.996 176.300 0.010 0.000 1.031 91 R CA -0.477 55.627 56.100 0.008 0.000 0.905 91 R CB 0.549 30.854 30.300 0.008 0.000 1.050 91 R HN 0.375 nan 8.270 nan 0.000 0.456 92 L N 3.878 125.108 121.223 0.013 0.000 2.333 92 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 92 L C -2.206 174.678 176.870 0.024 0.000 1.010 92 L CA -2.590 52.257 54.840 0.012 0.000 0.818 92 L CB 1.940 44.001 42.059 0.004 0.000 1.306 92 L HN 0.218 nan 8.230 nan 0.000 0.430 93 P HA 0.003 nan 4.420 nan 0.000 0.268 93 P C -0.833 176.499 177.300 0.054 0.000 1.205 93 P CA -0.089 63.035 63.100 0.041 0.000 0.771 93 P CB 0.289 32.004 31.700 0.025 0.000 0.858 94 H N 5.673 124.741 119.070 -0.003 0.000 2.803 94 H HA 0.047 4.603 4.556 -0.000 0.000 0.330 94 H C -1.186 174.141 175.328 -0.002 0.000 1.057 94 H CA -1.269 54.777 56.048 -0.003 0.000 1.458 94 H CB 0.690 30.450 29.762 -0.004 0.000 1.470 94 H HN 0.312 nan 8.280 nan 0.000 0.560 95 P HA -0.142 nan 4.420 nan 0.000 0.215 95 P C 0.803 178.021 177.300 -0.136 0.000 1.157 95 P CA 1.201 64.143 63.100 -0.263 0.000 0.874 95 P CB 0.341 31.860 31.700 -0.302 0.000 0.790 96 T N -0.341 114.138 114.554 -0.125 0.000 4.252 96 T HA 0.155 4.505 4.350 -0.000 0.000 0.227 96 T C 1.468 176.291 174.700 0.206 0.000 0.805 96 T CA -0.072 62.090 62.100 0.104 0.000 1.994 96 T CB -0.831 68.141 68.868 0.174 0.000 2.236 96 T HN 0.010 nan 8.240 nan 0.000 0.337 97 S N 0.135 115.959 115.700 0.206 0.000 2.136 97 S HA 0.382 4.852 4.470 -0.000 0.000 0.205 97 S C -0.156 174.501 174.600 0.094 0.000 1.346 97 S CA -0.496 57.766 58.200 0.103 0.000 1.084 97 S CB -0.361 62.858 63.200 0.032 0.000 0.767 97 S HN 0.555 nan 8.310 nan 0.000 0.423 98 R N 0.486 120.957 120.500 -0.047 0.000 1.299 98 R HA -0.186 4.154 4.340 -0.000 0.000 0.403 98 R C 0.598 176.883 176.300 -0.025 0.000 1.341 98 R CA 0.783 56.804 56.100 -0.132 0.000 1.321 98 R CB -0.609 29.414 30.300 -0.461 0.000 3.692 98 R HN 0.736 nan 8.270 nan 0.000 0.479 99 R N 0.296 120.785 120.500 -0.018 0.000 1.190 99 R HA -0.216 4.124 4.340 -0.000 0.000 0.010 99 R C -0.533 175.744 176.300 -0.039 0.000 0.961 99 R CA 1.795 57.871 56.100 -0.039 0.000 1.986 99 R CB -1.049 29.215 30.300 -0.061 0.000 0.118 99 R HN 0.843 nan 8.270 nan 0.000 0.732 100 E N 3.313 123.468 120.200 -0.075 0.000 2.331 100 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 100 E C -0.697 175.907 176.600 0.008 0.000 1.036 100 E CA -0.234 56.140 56.400 -0.044 0.000 0.864 100 E CB 1.012 30.673 29.700 -0.064 0.000 1.035 100 E HN 0.205 nan 8.360 nan 0.000 0.408 101 L N 2.756 123.992 121.223 0.021 0.000 2.399 101 L HA 0.221 4.561 4.340 -0.000 0.000 0.266 101 L C 0.126 177.025 176.870 0.049 0.000 1.114 101 L CA -0.638 54.227 54.840 0.041 0.000 0.804 101 L CB 0.675 42.748 42.059 0.024 0.000 1.146 101 L HN 0.584 nan 8.230 nan 0.000 0.451 102 L N 1.900 123.158 121.223 0.059 0.000 2.379 102 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 102 L C 0.076 176.960 176.870 0.023 0.000 1.084 102 L CA -0.162 54.707 54.840 0.048 0.000 0.802 102 L CB 1.275 43.362 42.059 0.047 0.000 1.175 102 L HN 0.722 nan 8.230 nan 0.000 0.448 103 A N 1.981 124.810 122.820 0.015 0.000 2.317 103 A HA 0.928 5.248 4.320 -0.000 0.000 0.327 103 A C -0.695 176.890 177.584 0.003 0.000 1.178 103 A CA -0.052 51.988 52.037 0.005 0.000 0.817 103 A CB 1.048 20.048 19.000 -0.001 0.000 1.189 103 A HN 0.857 nan 8.150 nan 0.000 0.489 104 A N 1.869 124.688 122.820 -0.000 0.000 2.587 104 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 104 A C -0.789 176.791 177.584 -0.006 0.000 1.087 104 A CA -0.588 51.447 52.037 -0.003 0.000 0.692 104 A CB 0.705 19.704 19.000 -0.002 0.000 1.291 104 A HN 0.824 nan 8.150 nan 0.000 0.407 105 L N 1.049 122.266 121.223 -0.009 0.000 2.439 105 L HA 0.315 4.655 4.340 -0.000 0.000 0.269 105 L C 0.868 177.735 176.870 -0.005 0.000 1.179 105 L CA 0.029 54.862 54.840 -0.011 0.000 0.828 105 L CB 1.135 43.184 42.059 -0.017 0.000 1.106 105 L HN 0.804 nan 8.230 nan 0.000 0.467 106 T N 1.466 116.019 114.554 -0.002 0.000 2.902 106 T HA 0.100 4.450 4.350 -0.000 0.000 0.280 106 T C 1.004 175.706 174.700 0.004 0.000 0.992 106 T CA -0.639 61.462 62.100 0.002 0.000 1.015 106 T CB 1.547 70.418 68.868 0.005 0.000 1.044 106 T HN 0.492 nan 8.240 nan 0.000 0.520 107 K N 1.520 121.923 120.400 0.005 0.000 2.044 107 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 107 K C 2.292 178.900 176.600 0.013 0.000 1.049 107 K CA 1.626 57.917 56.287 0.007 0.000 0.927 107 K CB -0.318 32.186 32.500 0.007 0.000 0.713 107 K HN 0.547 nan 8.250 nan 0.000 0.443 108 R N -0.336 120.173 120.500 0.015 0.000 2.081 108 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 108 R C 2.255 178.572 176.300 0.028 0.000 1.131 108 R CA 1.962 58.075 56.100 0.022 0.000 0.960 108 R CB -0.844 29.468 30.300 0.020 0.000 0.856 108 R HN 0.278 nan 8.270 nan 0.000 0.436 109 G N 0.743 109.555 108.800 0.021 0.000 2.476 109 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 109 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 109 G C 1.338 176.250 174.900 0.020 0.000 1.164 109 G CA 1.060 46.171 45.100 0.019 0.000 0.768 109 G HN 0.385 nan 8.290 nan 0.000 0.560 110 R N 0.311 120.819 120.500 0.013 0.000 2.092 110 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 110 R C 2.124 178.443 176.300 0.032 0.000 1.119 110 R CA 1.226 57.333 56.100 0.012 0.000 0.970 110 R CB -0.313 29.989 30.300 0.005 0.000 0.864 110 R HN 0.240 nan 8.270 nan 0.000 0.440 111 D N 0.652 121.074 120.400 0.037 0.000 2.117 111 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 111 D C 2.070 178.417 176.300 0.078 0.000 0.987 111 D CA 1.014 55.043 54.000 0.048 0.000 0.829 111 D CB -0.249 40.575 40.800 0.040 0.000 0.961 111 D HN -0.024 nan 8.370 nan 0.000 0.460 112 V N 0.946 120.915 119.914 0.091 0.000 2.252 112 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 112 V C 2.723 178.961 176.094 0.240 0.000 1.056 112 V CA 1.268 63.656 62.300 0.146 0.000 1.022 112 V CB -0.520 31.393 31.823 0.151 0.000 0.641 112 V HN 0.052 nan 8.190 nan 0.000 0.445 113 V N -0.098 119.937 119.914 0.202 0.000 2.332 113 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 113 V C 2.541 178.751 176.094 0.192 0.000 1.055 113 V CA 2.567 64.994 62.300 0.212 0.000 1.038 113 V CB -0.817 31.004 31.823 -0.003 0.000 0.651 113 V HN 0.526 nan 8.190 nan 0.000 0.450 114 R N -0.455 120.112 120.500 0.111 0.000 2.075 114 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 114 R C 2.400 178.750 176.300 0.082 0.000 1.126 114 R CA 1.731 57.877 56.100 0.076 0.000 0.963 114 R CB -0.201 30.124 30.300 0.042 0.000 0.858 114 R HN 0.584 nan 8.270 nan 0.000 0.435 115 Q N -0.271 119.595 119.800 0.110 0.000 2.050 115 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 115 Q C 2.196 178.341 176.000 0.241 0.000 0.980 115 Q CA 1.821 57.715 55.803 0.152 0.000 0.840 115 Q CB 0.021 28.862 28.738 0.172 0.000 0.898 115 Q HN 0.212 nan 8.270 nan 0.000 0.424 116 V N 0.666 120.683 119.914 0.172 0.000 2.332 116 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 116 V C 2.202 178.358 176.094 0.103 0.000 1.055 116 V CA 2.235 64.578 62.300 0.071 0.000 1.038 116 V CB -0.831 30.916 31.823 -0.126 0.000 0.651 116 V HN 0.474 nan 8.190 nan 0.000 0.450 117 T N 0.391 115.033 114.554 0.147 0.000 2.708 117 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 117 T C 1.835 176.567 174.700 0.053 0.000 1.037 117 T CA 1.801 63.969 62.100 0.112 0.000 1.146 117 T CB -0.268 68.669 68.868 0.114 0.000 0.865 117 T HN 0.808 nan 8.240 nan 0.000 0.435 118 E N 1.037 121.239 120.200 0.005 0.000 2.106 118 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 118 E C 1.758 178.287 176.600 -0.118 0.000 0.984 118 E CA 1.613 57.962 56.400 -0.085 0.000 0.806 118 E CB -0.556 29.049 29.700 -0.159 0.000 0.750 118 E HN 0.670 nan 8.360 nan 0.000 0.458 119 H N -0.326 118.746 119.070 0.003 0.000 2.389 119 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 119 H C 2.118 177.449 175.328 0.005 0.000 1.081 119 H CA 1.622 57.667 56.048 -0.004 0.000 1.345 119 H CB 0.014 29.757 29.762 -0.032 0.000 1.393 119 H HN 0.082 nan 8.280 nan 0.000 0.520 120 R N 0.866 121.435 120.500 0.115 0.000 2.092 120 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 120 R C 2.323 178.659 176.300 0.060 0.000 1.119 120 R CA 0.970 57.117 56.100 0.078 0.000 0.970 120 R CB 0.009 30.344 30.300 0.059 0.000 0.864 120 R HN 0.211 nan 8.270 nan 0.000 0.440 121 R N -0.263 120.263 120.500 0.043 0.000 2.096 121 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 121 R C 1.685 177.999 176.300 0.023 0.000 1.127 121 R CA 2.038 58.155 56.100 0.027 0.000 0.968 121 R CB -0.211 30.097 30.300 0.013 0.000 0.861 121 R HN 0.249 nan 8.270 nan 0.000 0.440 122 T N 0.841 115.407 114.554 0.021 0.000 2.788 122 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 122 T C 1.536 176.259 174.700 0.038 0.000 1.044 122 T CA 0.998 63.112 62.100 0.023 0.000 1.139 122 T CB -0.109 68.772 68.868 0.022 0.000 0.867 122 T HN 0.236 nan 8.240 nan 0.000 0.454 123 E N 0.696 120.929 120.200 0.056 0.000 2.106 123 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 123 E C 2.209 178.830 176.600 0.036 0.000 0.984 123 E CA 0.582 57.014 56.400 0.053 0.000 0.806 123 E CB -0.224 29.520 29.700 0.074 0.000 0.750 123 E HN 0.518 nan 8.360 nan 0.000 0.458 124 I N 0.628 121.219 120.570 0.035 0.000 2.202 124 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 124 I C 2.451 178.578 176.117 0.018 0.000 1.091 124 I CA 1.092 62.408 61.300 0.027 0.000 1.368 124 I CB -0.310 37.709 38.000 0.031 0.000 1.058 124 I HN -0.002 nan 8.210 nan 0.000 0.410 125 A N 0.581 123.410 122.820 0.016 0.000 1.933 125 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 125 A C 2.433 180.022 177.584 0.008 0.000 1.175 125 A CA 1.517 53.559 52.037 0.009 0.000 0.628 125 A CB -0.658 18.346 19.000 0.007 0.000 0.814 125 A HN 0.333 nan 8.150 nan 0.000 0.444 126 R N -0.252 120.255 120.500 0.011 0.000 2.091 126 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 126 R C 1.839 178.142 176.300 0.006 0.000 1.136 126 R CA 1.958 58.064 56.100 0.010 0.000 0.959 126 R CB -0.366 29.942 30.300 0.014 0.000 0.856 126 R HN 0.578 nan 8.270 nan 0.000 0.437 127 I N 0.099 120.674 120.570 0.007 0.000 2.439 127 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 127 I C 2.108 178.226 176.117 0.002 0.000 1.139 127 I CA 0.543 61.845 61.300 0.004 0.000 1.438 127 I CB 0.052 38.055 38.000 0.005 0.000 1.085 127 I HN 0.010 nan 8.210 nan 0.000 0.427 128 V N 0.539 120.455 119.914 0.002 0.000 2.515 128 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 128 V C 2.358 178.449 176.094 -0.005 0.000 1.058 128 V CA 1.457 63.756 62.300 -0.002 0.000 1.064 128 V CB -0.615 31.207 31.823 -0.001 0.000 0.675 128 V HN 0.393 nan 8.190 nan 0.000 0.461 129 E N 0.209 120.408 120.200 -0.003 0.000 2.265 129 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 129 E C 1.193 177.791 176.600 -0.004 0.000 0.996 129 E CA 0.602 56.999 56.400 -0.004 0.000 0.832 129 E CB -0.012 29.686 29.700 -0.002 0.000 0.756 129 E HN 0.711 nan 8.360 nan 0.000 0.491 133 P HA -0.132 nan 4.420 nan 0.000 0.217 133 P C 1.708 179.015 177.300 0.012 0.000 1.148 133 P CA 2.286 65.377 63.100 -0.014 0.000 0.828 133 P CB 0.190 31.887 31.700 -0.005 0.000 0.783 134 A N 0.742 123.602 122.820 0.066 0.000 2.024 134 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 134 A C 1.941 179.666 177.584 0.235 0.000 1.164 134 A CA 1.726 53.853 52.037 0.150 0.000 0.643 134 A CB -1.054 17.998 19.000 0.087 0.000 0.806 134 A HN 0.452 nan 8.150 nan 0.000 0.451 135 E N -0.699 119.582 120.200 0.135 0.000 2.463 135 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 135 E C 0.295 176.952 176.600 0.095 0.000 1.041 135 E CA -0.426 56.063 56.400 0.148 0.000 0.879 135 E CB -0.049 29.692 29.700 0.069 0.000 0.997 135 E HN 0.481 nan 8.360 nan 0.000 0.478 136 R N 2.106 122.569 120.500 -0.061 0.000 4.496 136 R HA 0.204 4.544 4.340 -0.000 0.000 0.211 136 R C -0.585 175.456 176.300 -0.430 0.000 1.738 136 R CA 0.068 56.048 56.100 -0.201 0.000 1.528 136 R CB -0.203 29.975 30.300 -0.203 0.000 1.414 136 R HN 0.285 nan 8.270 nan 0.000 0.812 137 H N -0.751 118.321 119.070 0.003 0.000 2.806 137 H HA 0.193 4.749 4.556 -0.000 0.000 0.367 137 H C 0.902 176.233 175.328 0.004 0.000 1.136 137 H CA -0.450 55.600 56.048 0.004 0.000 1.178 137 H CB 2.321 32.085 29.762 0.003 0.000 1.718 137 H HN 0.486 nan 8.280 nan 0.000 0.540 138 G N 1.828 110.698 108.800 0.116 0.000 2.155 138 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 138 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 138 G C 0.891 175.818 174.900 0.044 0.000 0.983 138 G CA 0.770 45.912 45.100 0.070 0.000 0.676 138 G HN 0.535 nan 8.290 nan 0.000 0.528 139 L N -0.620 120.623 121.223 0.033 0.000 2.084 139 L HA 0.038 4.378 4.340 -0.000 0.000 0.202 139 L C 2.913 179.798 176.870 0.025 0.000 1.074 139 L CA 1.166 56.019 54.840 0.021 0.000 0.757 139 L CB -0.733 41.332 42.059 0.009 0.000 0.918 139 L HN 0.188 nan 8.230 nan 0.000 0.444 140 V N 0.142 120.069 119.914 0.023 0.000 2.255 140 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 140 V C 2.681 178.798 176.094 0.037 0.000 1.051 140 V CA 2.000 64.317 62.300 0.028 0.000 1.018 140 V CB -0.662 31.173 31.823 0.019 0.000 0.641 140 V HN 0.431 nan 8.190 nan 0.000 0.445 141 R N 0.183 120.703 120.500 0.034 0.000 2.133 141 R HA -0.285 4.055 4.340 -0.000 0.000 0.245 141 R C 2.266 178.595 176.300 0.047 0.000 1.137 141 R CA 2.287 58.409 56.100 0.037 0.000 0.947 141 R CB -0.612 29.709 30.300 0.034 0.000 0.865 141 R HN 0.508 nan 8.270 nan 0.000 0.437 142 A N 0.470 123.317 122.820 0.045 0.000 1.902 142 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 142 A C 2.244 179.878 177.584 0.085 0.000 1.181 142 A CA 1.366 53.434 52.037 0.051 0.000 0.623 142 A CB -0.528 18.488 19.000 0.026 0.000 0.818 142 A HN 0.370 nan 8.150 nan 0.000 0.443 143 L N -0.755 120.517 121.223 0.082 0.000 2.046 143 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 143 L C 2.766 179.738 176.870 0.170 0.000 1.077 143 L CA 1.738 56.660 54.840 0.136 0.000 0.747 143 L CB -0.768 41.350 42.059 0.097 0.000 0.896 143 L HN 0.336 nan 8.230 nan 0.000 0.432 144 T N -0.274 114.342 114.554 0.103 0.000 2.821 144 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 144 T C 1.996 176.741 174.700 0.075 0.000 1.046 144 T CA 1.220 63.365 62.100 0.074 0.000 1.139 144 T CB -0.199 68.697 68.868 0.047 0.000 0.871 144 T HN 0.440 nan 8.240 nan 0.000 0.454 145 A N 1.043 123.919 122.820 0.093 0.000 1.933 145 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 145 A C 1.971 179.637 177.584 0.137 0.000 1.175 145 A CA 1.162 53.254 52.037 0.091 0.000 0.628 145 A CB -0.878 18.172 19.000 0.085 0.000 0.814 145 A HN 0.468 nan 8.150 nan 0.000 0.444 146 F N 2.126 122.083 119.950 0.012 0.000 2.102 146 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 146 F C 2.680 178.489 175.800 0.015 0.000 1.105 146 F CA 2.399 60.407 58.000 0.014 0.000 1.239 146 F CB -0.833 38.175 39.000 0.015 0.000 0.991 146 F HN 0.335 nan 8.300 nan 0.000 0.474 147 T N -2.625 111.857 114.554 -0.121 0.000 2.896 147 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 147 T C 1.772 176.380 174.700 -0.154 0.000 1.050 147 T CA 1.271 63.229 62.100 -0.236 0.000 1.140 147 T CB -0.501 68.317 68.868 -0.084 0.000 0.877 147 T HN 0.263 nan 8.240 nan 0.000 0.457 148 E N 1.803 121.961 120.200 -0.069 0.000 2.051 148 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 148 E C 2.530 179.095 176.600 -0.058 0.000 0.991 148 E CA 1.345 57.717 56.400 -0.046 0.000 0.799 148 E CB -0.683 29.010 29.700 -0.012 0.000 0.748 148 E HN 0.636 nan 8.360 nan 0.000 0.449 149 A N 0.186 122.974 122.820 -0.053 0.000 1.940 149 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 149 A C 2.322 179.847 177.584 -0.098 0.000 1.176 149 A CA 1.804 53.813 52.037 -0.047 0.000 0.631 149 A CB -1.020 17.981 19.000 0.001 0.000 0.814 149 A HN 0.368 nan 8.150 nan 0.000 0.446 150 G N -2.166 106.509 108.800 -0.207 0.000 2.813 150 G HA2 0.341 4.301 3.960 -0.000 0.000 0.209 150 G HA3 0.341 4.301 3.960 -0.000 0.000 0.209 150 G C 1.209 176.023 174.900 -0.144 0.000 1.150 150 G CA 0.564 45.524 45.100 -0.233 0.000 0.785 150 G HN 1.663 nan 8.290 nan 0.000 0.535 151 G N -0.200 108.535 108.800 -0.108 0.000 2.153 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 151 G C 0.121 174.989 174.900 -0.053 0.000 0.994 151 G CA 0.478 45.542 45.100 -0.059 0.000 0.698 151 G HN 0.643 nan 8.290 nan 0.000 0.521 152 E N 1.337 121.485 120.200 -0.088 0.000 2.223 152 E HA 0.535 4.885 4.350 -0.000 0.000 0.282 152 E C -1.706 174.865 176.600 -0.048 0.000 1.046 152 E CA -1.774 54.587 56.400 -0.064 0.000 0.857 152 E CB 0.650 30.297 29.700 -0.089 0.000 1.055 152 E HN 0.272 nan 8.360 nan 0.000 0.409 153 P HA 0.098 nan 4.420 nan 0.000 0.272 153 P C -0.875 176.406 177.300 -0.032 0.000 1.223 153 P CA -0.416 62.655 63.100 -0.047 0.000 0.784 153 P CB 0.528 32.182 31.700 -0.077 0.000 0.923 154 D N 0.636 121.020 120.400 -0.026 0.000 2.472 154 D HA 0.108 4.748 4.640 -0.000 0.000 0.237 154 D C 1.248 177.542 176.300 -0.009 0.000 1.141 154 D CA 0.353 54.346 54.000 -0.012 0.000 0.875 154 D CB 0.731 41.524 40.800 -0.011 0.000 1.192 154 D HN 0.321 nan 8.370 nan 0.000 0.450 155 A N 4.690 127.513 122.820 0.005 0.000 1.883 155 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 155 A C 1.371 178.960 177.584 0.008 0.000 1.186 155 A CA 1.273 53.318 52.037 0.013 0.000 0.624 155 A CB -0.192 18.825 19.000 0.029 0.000 0.822 155 A HN 0.650 nan 8.150 nan 0.000 0.444 156 R N 0.000 120.502 120.500 0.003 0.000 2.786 156 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 156 R CA 0.000 56.101 56.100 0.002 0.000 0.921 156 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535